                      :-) GROMACS - gmx mdrun, 2021.5 (-:

                            GROMACS is written by:
     Andrey Alekseenko              Emile Apol              Rossen Apostolov     
         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       
       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        
     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      
    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      
       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      
      Aleksei Iupinov           Christoph Junghans             Joe Jordan        
    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        
      Carsten Kutzner              Per Larsson              Justin A. Lemkul     
       Viveca Lindahl            Magnus Lundborg             Erik Marklund       
        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       
        Szilard Pall               Sander Pronk              Roland Schulz       
       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      
       Peter Tieleman              Jon Vincent              Teemu Virolainen     
     Christian Wennberg            Maarten Wolf              Artem Zhmurov       
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2021.5
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /media/romi/Zeus - 1 TB/5x8m/5x8m-rs2/298k-rs2
Process ID:   474770
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2021.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        disabled
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG


Running on 1 node with total 20 cores, 20 logical cores
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Only logical processor count


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5850051
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 250050000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -13089
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 96
   fourier-ny                     = 96
   fourier-nz                     = 96
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
       shift-vector               = 
       transformation-matrix      = 
grpopts:
   nrdf:     22005.8      343620
   ref-t:         298         298
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/bin/gmx
  file generated at:     Thu Aug  8 19:11:52 2024

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  327500
  time:                  655.000000

Changing nstlist from 10 to 50, rlist from 1 to 1.111


Initializing Domain Decomposition on 20 ranks
Dynamic load balancing: auto
Using update groups, nr 61724, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.409 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.452 nm, LJ-14, atoms 7542 8474
  multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 6769 6781
Minimum cell size due to bonded interactions: 0.541 nm
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Guess for relative PME load: 0.21
Will use 16 particle-particle and 4 PME only ranks
This is a guess, check the performance at the end of the log file
Using 4 separate PME ranks, as guessed by mdrun
Optimizing the DD grid for 16 cells with a minimum initial size of 0.677 nm
The maximum allowed number of cells is: X 16 Y 16 Z 14
Domain decomposition grid 4 x 4 x 1, separate PME ranks 4
PME domain decomposition: 4 x 1 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1
The initial domain decomposition cell size is: X 2.80 nm Y 2.80 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.389 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.389 nm
          multi-body bonded interactions  (-rdd)   1.389 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 1 Y 1
The minimum size for domain decomposition cells is 1.389 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.50 Y 0.50
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.389 nm
            two-body bonded interactions  (-rdd)   1.389 nm
          multi-body bonded interactions  (-rdd)   1.389 nm

Using 20 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1055 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1055 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1055 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.1280e-04


Using SIMD 4x8 nonbonded short-range kernels

Using a dual 4x8 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.111 nm, rlist 1.111 nm
  inner list: updated every 12 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.241 nm, rlist 1.241 nm
  inner list: updated every 12 steps, buffer 0.046 nm, rlist 1.046 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 4325

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 180587 Atoms
Atom distribution over 16 domains: av 11286 stddev 160 min 11172 max 11490
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Tue Aug 13 18:30:02 2024


DD  step 327549 load imb.: force 43.8%  pme mesh/force 0.960

step 327650 Turning on dynamic load balancing, because the performance loss due to load imbalance is 27.0 %.


Received the INT signal, stopping within 50 steps

           Step           Time
         328500      657.00000

Writing checkpoint, step 328500 at Tue Aug 13 18:30:15 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00084e+03    1.91914e+04    1.34508e+04    1.24662e+03   -3.21115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.14384e+03    1.11258e+05    4.10154e+05   -2.33602e+04   -2.99896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.56460e+04   -2.44144e+06    4.54246e+05   -1.98720e+06   -1.96899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98848e+02   -2.12582e+02    1.20493e+02    4.30500e-06


Energy conservation over simulation part #2 of length 2 ns, time 655 to 657 ns
  Conserved energy drift: 1.72e-04 kJ/mol/ps per atom


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 1001 steps using 11 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03370e+03    1.93917e+04    1.32355e+04    1.18766e+03   -3.21240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    6.05028e+03    1.11375e+05    4.07654e+05   -2.33493e+04   -2.99717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.54811e+04   -2.44232e+06    4.52437e+05   -1.98988e+06   -1.96902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97657e+02   -2.12383e+02    2.23166e+01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.37240e+01    1.37240e+01    9.70435e+00

   Total Virial (kJ/mol)
    1.49606e+05   -2.04002e+02   -3.55149e+02
   -2.06524e+02    1.48348e+05    1.43159e+02
   -3.56096e+02    1.42392e+02    1.50801e+05

   Pressure (bar)
    2.01024e+01    4.80778e+00    8.71774e+00
    4.85361e+00    3.79258e+01   -4.80206e+00
    8.73495e+00   -4.78813e+00    8.92150e+00

      T-Protein  T-non-Protein
    2.97752e+02    2.97651e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check            1812.027454       16308.247     0.2
 NxN Ewald Elec. + LJ [F]             58516.326496     3862077.549    50.6
 NxN Ewald Elec. + LJ [V&F]             650.140288       69565.011     0.9
 NxN LJ [F]                               0.279104           9.210     0.0
 NxN LJ [V&F]                             0.005696           0.245     0.0
 NxN Ewald Elec. [F]                  52477.596800     3201133.405    42.0
 NxN Ewald Elec. [V&F]                  582.972672       48969.704     0.6
 1,4 nonbonded interactions              23.140117        2082.611     0.0
 Calc Weights                           542.302761       19522.899     0.3
 Spread Q Bspline                     11569.125568       23138.251     0.3
 Gather F Bspline                     11569.125568       69414.753     0.9
 3D-FFT                               34990.675720      279925.406     3.7
 Solve PME                                9.225216         590.414     0.0
 Reset In Box                             3.611740          10.835     0.0
 CG-CoM                                   3.792327          11.377     0.0
 Bonds                                    4.570566         269.663     0.0
 Propers                                 19.634615        4496.327     0.1
 Impropers                                1.486485         309.189     0.0
 Virial                                  18.312007         329.616     0.0
 Stop-CM                                  1.986457          19.865     0.0
 Calc-Ekin                               36.478574         984.921     0.0
 Lincs                                    4.329325         259.760     0.0
 Lincs-Mat                               21.861840          87.447     0.0
 Constraint-V                           180.637457        1625.737     0.0
 Constraint-Vir                          17.789332         426.944     0.0
 Settle                                  57.326269       21210.720     0.3
 CMAP                                     0.567567         964.864     0.0
 Urey-Bradley                            16.032016        2933.859     0.0
-----------------------------------------------------------------------------
 Total                                                 7626678.829   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 209437.5


Dynamic load balancing report:
 DLB was turned on during the run due to measured imbalance.
 Average load imbalance: 17.9%.
 The balanceable part of the MD step is 76%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 13.6%.
 Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 1 %
 Average PME mesh/force load: 0.897
 Part of the total run time spent waiting due to PP/PME imbalance: 1.8 %

NOTE: 13.6 % of the available CPU time was lost due to load imbalance
      in the domain decomposition.
      You can consider manually changing the decomposition (option -dd);
      e.g. by using fewer domains along the box dimension in which there is
      considerable inhomogeneity in the simulated system.

     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 16 MPI ranks doing PP, and
on 4 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.        16    1         20       0.144          8.295   0.8
 DD comm. load         16    1         20       0.000          0.013   0.0
 DD comm. bounds       16    1         18       0.002          0.127   0.0
 Send X to PME         16    1       1001       0.260         15.035   1.5
 Neighbor search       16    1         21       0.433         24.984   2.4
 Comm. coord.          16    1        980       0.751         43.390   4.2
 Force                 16    1       1001       8.390        484.500  46.9
 Wait + Comm. F        16    1       1001       2.149        124.091  12.0
 PME mesh *             4    1       1001       8.914        128.689  12.5
 PME wait for PP *                              5.389         77.797   7.5
 Wait + Recv. PME F    16    1       1001       0.148          8.528   0.8
 NB X/F buffer ops.    16    1       2961       0.273         15.789   1.5
 Write traj.           16    1          1       0.088          5.072   0.5
 Update                16    1       1001       0.108          6.240   0.6
 Constraints           16    1       1001       0.097          5.581   0.5
 Comm. energies        16    1        101       1.421         82.066   7.9
 Rest                                           0.046          2.678   0.3
-----------------------------------------------------------------------------
 Total                                         14.310       1032.983 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F        4    1       2002       1.946         28.093   2.7
 PME spread             4    1       1001       2.903         41.914   4.1
 PME gather             4    1       1001       1.620         23.384   2.3
 PME 3D-FFT             4    1       2002       1.615         23.312   2.3
 PME 3D-FFT Comm.       4    1       2002       0.518          7.474   0.7
 PME solve Elec         4    1       1001       0.309          4.456   0.4
-----------------------------------------------------------------------------

NOTE: 8 % of the run time was spent communicating energies,
      you might want to increase some nst* mdp options

               Core t (s)   Wall t (s)        (%)
       Time:      286.175       14.310     1999.8
                 (ns/day)    (hour/ns)
Performance:       12.087        1.986
Finished mdrun on rank 0 Tue Aug 13 18:30:16 2024

